(3aS,6aS)-2-methyl-5-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 356146
• 分子式: C12H19N5O2
• 平均质量: 265.31156
• 单一同位素质量: 265.15387487
• SMILES: [C@@]12([C@H](CN(C1)Cc1n(cnn1)C)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1nncn1C)C(=O)O
• InChI: InChI=1S/C12H19N5O2/c1-15-3-9-4-17(5-10-14-13-8-16(10)2)7-12(9,6-15)11(18)19/h8-9H,3-7H2,1-2H3,(H,18,19)/t9-,12-/m0/s1
• InChIKey: LVYJVEVTZPGXKU-CABZTGNLSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methyl-5-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-methyl-5-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.438545
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.9879603
• LogD (pH = 7.4): -4.360635
• Log P: -4.349867
• 摩尔折射率: 71.665 cm^3
• 极化性: 26.760597 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.93
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3